Skip to main content
. 2016 Jul 29;138(33):10664–10673. doi: 10.1021/jacs.6b06277

Figure 7.

Figure 7

Calculated Wiberg bond indexes to the incoming nucleophile (P–Onuc, solid squares) and departing leaving group (P–Olg, solid circles) at the TS of the rate-limiting step for the (A) substrate- and (B) solvent-assisted hydrolysis of the compounds shown in Figure 3 at the SMD-M06-2X/6-311+G(d,p)//SMD-M06-2X/6-31+G(d) (black) and SMD-ωB97X-D/6-311+G(d,p)//SMD-ωB97X-D/6-31+G(d) (blue) levels of theory. For the corresponding numerical values see Table S6. The corresponding distances are presented in Figure S4 and Table S7.